5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 626588
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C18H25N7O/c1-5-6-14-8-15(20-19-14)10-24(4)18(26)17-9-16(21-22-17)11-25-13(3)7-12(2)23-25/h7-9H,5-6,10-11H2,1-4H3,(H,19,20)(H,21,22)
• InChIKey: RYOMIQYXWQIDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.114954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6383836
• LogD (pH = 7.4): 1.6331962
• Log P: 1.6413198
• 摩尔折射率: 113.4324 cm^3
• 极化性: 37.21848 Å^3
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -5.84
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 5